2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde

C11H8BrF2NO2 — CID 177028020

IUPAC2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde
SMILESO=CN1C(=O)CCC1c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H8BrF2NO2/c12-6-3-7(13)11(8(14)4-6)9-1-2-10(17)15(9)5-16/h3-5,9H,1-2H2
InChIKeyBYXMSQXCRLKRED-UHFFFAOYSA-N
MW304.09 g/mol
LogP2.55
Rot. Bonds2

About 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde

2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde (PubChem CID 177028020) has the molecular formula C11H8BrF2NO2 and a molecular weight of 304.09 g/mol. Its IUPAC name is 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde
PubChem CID177028020
Molecular FormulaC11H8BrF2NO2
Molecular Weight304.09 g/mol
Exact Mass302.97
IUPAC Name2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde
SMILESO=CN1C(=O)CCC1c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H8BrF2NO2/c12-6-3-7(13)11(8(14)4-6)9-1-2-10(17)15(9)5-16/h3-5,9H,1-2H2
InChIKeyBYXMSQXCRLKRED-UHFFFAOYSA-N
XLogP2.55
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.09
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(3R,3aS,7R,7aS)-2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 16746374
5-(4-Bromophenyl)pyrrolidin-2-one
CID 12056595
5-(4-Bromophenyl)-1-methyl-3-methylidenepyrrolidin-2-one
CID 44585323
1-[(4-Bromo-2-fluorophenyl)carbonyl]pyrrolidine
CID 24710601
4-(4-bromophenyl)-N-cyclohexyl-2,2-difluoro-4-(2-oxopyrrolidin-1-yl)butanamide
CID 132547910
Cambridge id 5733105
CID 2865488
(S)-5-(4-Bromophenyl)pyrrolidin-2-one
CID 86316290
2-benzyl-3-(4-bromo-2-fluorophenyl)-7-methyl-3a,6,7,7a-tetrahydro-3H-isoindol-1-one
CID 24867947
2-(4-Bromo-2-fluorophenyl)-2-[(1-methyl-2-oxopyrrolidin-3-yl)amino]acetamide
CID 71990887
1-[2-(4-Bromophenyl)pyrrolidin-1-yl]-2,2,2-trifluoroethanone
CID 13496916
1-[(4-Bromo-3-fluorophenyl)carbonyl]pyrrolidine
CID 48474112
1-[(4-Bromo-2-fluorophenyl)acetyl]pyrrolidine
CID 50992801

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde?
The IUPAC name of 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde (CID 177028020) is 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde.
What is the SMILES notation for 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde?
The canonical SMILES for 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde is O=CN1C(=O)CCC1c1c(F)cc(Br)cc1F.
What is the InChIKey of 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde?
The InChIKey is BYXMSQXCRLKRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c12-6-3-7(13)11(8(14)4-6)9-1-2-10(17)15(9)5-16/h3-5,9H,1-2H2.
What are the key properties of 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde?
2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde has a molecular weight of 304.09 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidine-1-carbaldehyde is sourced from PubChem (CID 177028020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).